N-[5-[[4-(4,4-dimethyl-1-oxo-2,3-dihydroisoquinolin-6-yl)pyrimidin-2-yl]amino]-2-fluorophenyl]methanesulfonamide

C22H22FN5O3S — CID 169080959

IUPACN-[5-[[4-(4,4-dimethyl-1-oxo-2,3-dihydroisoquinolin-6-yl)pyrimidin-2-yl]amino]-2-fluorophenyl]methanesulfonamide
SMILESCC1(C)CNC(=O)c2ccc(-c3ccnc(Nc4ccc(F)c(NS(C)(=O)=O)c4)n3)cc21
InChIInChI=1S/C22H22FN5O3S/c1-22(2)12-25-20(29)15-6-4-13(10-16(15)22)18-8-9-24-21(27-18)26-14-5-7-17(23)19(11-14)28-32(3,30)31/h4-11,28H,12H2,1-3H3,(H,25,29)(H,24,26,27)
InChIKeyXHCIZQMNGCEBGR-UHFFFAOYSA-N
MW455.52 g/mol
LogP3.42
Rot. Bonds5

About N-[5-[[4-(4,4-dimethyl-1-oxo-2,3-dihydroisoquinolin-6-yl)pyrimidin-2-yl]amino]-2-fluorophenyl]methanesulfonamide

N-[5-[[4-(4,4-dimethyl-1-oxo-2,3-dihydroisoquinolin-6-yl)pyrimidin-2-yl]amino]-2-fluorophenyl]methanesulfonamide (PubChem CID 169080959) has the molecular formula C22H22FN5O3S and a molecular weight of 455.52 g/mol. Its IUPAC name is N-[5-[[4-(4,4-dimethyl-1-oxo-2,3-dihydroisoquinolin-6-yl)pyrimidin-2-yl]amino]-2-fluorophenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[5-[[4-(4,4-dimethyl-1-oxo-2,3-dihydroisoquinolin-6-yl)pyrimidin-2-yl]amino]-2-fluorophenyl]methanesulfonamide
PubChem CID169080959
Molecular FormulaC22H22FN5O3S
Molecular Weight455.52 g/mol
Exact Mass455.14
IUPAC NameN-[5-[[4-(4,4-dimethyl-1-oxo-2,3-dihydroisoquinolin-6-yl)pyrimidin-2-yl]amino]-2-fluorophenyl]methanesulfonamide
SMILESCC1(C)CNC(=O)c2ccc(-c3ccnc(Nc4ccc(F)c(NS(C)(=O)=O)c4)n3)cc21
InChIInChI=1S/C22H22FN5O3S/c1-22(2)12-25-20(29)15-6-4-13(10-16(15)22)18-8-9-24-21(27-18)26-14-5-7-17(23)19(11-14)28-32(3,30)31/h4-11,28H,12H2,1-3H3,(H,25,29)(H,24,26,27)
InChIKeyXHCIZQMNGCEBGR-UHFFFAOYSA-N
XLogP3.42
TPSA113.08 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.52
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[5-[[4-(4,4-dimethyl-1-oxo-2,3-dihydroisoquinolin-6-yl)pyrimidin-2-yl]amino]-2-fluorophenyl]methanesulfonamide with MolForge

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Related Compounds

5-(2-Aminoquinazolin-6-Yl)-N-(4,4-Dimethyl-2-Oxo-1,2,3,4-Tetrahydroquinolin-7-Yl)-2-Fluorobenzamide
CID 58829329
2-fluoro-4-methyl-5-(2-(methylamino)quinazolin-6-yl)-N-(3-(trifluoromethyl)phenyl)benzamide
CID 16086110
4-({4-[3-(Piperidin-1-Ylcarbonyl)phenyl]pyrimidin-2-Yl}amino)benzenesulfonamide
CID 60210977
Naphthalene-2-carboxylic acid [4-methyl-3-(4-pyridin-3-yl-pyrimidin-2-ylamino)-phenyl]-amide
CID 10181160
N-Cyanomethyl-4-{2-[4-(1,1-dioxo-1lambda*6*-thiomorpholin-4-ylmethyl)-phenylamino]-pyrimidin-4-yl}-benzamide
CID 25063021
N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-3-[(prop-2-enoylamino)methyl]benzamide
CID 58263976
3-[2-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyrimidin-5-yl]-N-methylbenzamide
CID 68232420
US10370360, Example 13
CID 130364436
US10370360, Example 21
CID 130364443
4,4-dimethyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-2-pyrimidin-5-yl-1,3-dihydroisoquinoline-7-carboxamide
CID 130364461
US10370360, Example 11
CID 130364484
6-[2-[[5-(4-ethylpiperazine-1-carbonyl)-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-3,4-dihydro-2H-isoquinolin-1-one
CID 168288387

Frequently Asked Questions

What is the IUPAC name of N-[5-[[4-(4,4-dimethyl-1-oxo-2,3-dihydroisoquinolin-6-yl)pyrimidin-2-yl]amino]-2-fluorophenyl]methanesulfonamide?
The IUPAC name of N-[5-[[4-(4,4-dimethyl-1-oxo-2,3-dihydroisoquinolin-6-yl)pyrimidin-2-yl]amino]-2-fluorophenyl]methanesulfonamide (CID 169080959) is N-[5-[[4-(4,4-dimethyl-1-oxo-2,3-dihydroisoquinolin-6-yl)pyrimidin-2-yl]amino]-2-fluorophenyl]methanesulfonamide.
What is the SMILES notation for N-[5-[[4-(4,4-dimethyl-1-oxo-2,3-dihydroisoquinolin-6-yl)pyrimidin-2-yl]amino]-2-fluorophenyl]methanesulfonamide?
The canonical SMILES for N-[5-[[4-(4,4-dimethyl-1-oxo-2,3-dihydroisoquinolin-6-yl)pyrimidin-2-yl]amino]-2-fluorophenyl]methanesulfonamide is CC1(C)CNC(=O)c2ccc(-c3ccnc(Nc4ccc(F)c(NS(C)(=O)=O)c4)n3)cc21.
What is the InChIKey of N-[5-[[4-(4,4-dimethyl-1-oxo-2,3-dihydroisoquinolin-6-yl)pyrimidin-2-yl]amino]-2-fluorophenyl]methanesulfonamide?
The InChIKey is XHCIZQMNGCEBGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN5O3S/c1-22(2)12-25-20(29)15-6-4-13(10-16(15)22)18-8-9-24-21(27-18)26-14-5-7-17(23)19(11-14)28-32(3,30)31/h4-11,28H,12H2,1-3H3,(H,25,29)(H,24,26,27).
What are the key properties of N-[5-[[4-(4,4-dimethyl-1-oxo-2,3-dihydroisoquinolin-6-yl)pyrimidin-2-yl]amino]-2-fluorophenyl]methanesulfonamide?
N-[5-[[4-(4,4-dimethyl-1-oxo-2,3-dihydroisoquinolin-6-yl)pyrimidin-2-yl]amino]-2-fluorophenyl]methanesulfonamide has a molecular weight of 455.52 g/mol, XLogP of 3.42, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[4-(4,4-dimethyl-1-oxo-2,3-dihydroisoquinolin-6-yl)pyrimidin-2-yl]amino]-2-fluorophenyl]methanesulfonamide is sourced from PubChem (CID 169080959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).